Materials Data on Tm2MgS4 by Materials Project

Dataset · Wed Jan 16 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1698441· OSTI ID:1698441

MgTm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four TmS6 octahedra, edges with four TmS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Mg–S bond distances ranging from 2.55–2.62 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six TmS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Tm–S bond distances ranging from 2.66–2.78 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four TmS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Tm–S bond distances ranging from 2.61–2.81 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Tm3+ atoms to form a mixture of edge and corner-sharing STm2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Tm3+ atoms to form STm3Mg2 square pyramids that share corners with two equivalent STm2Mg3 square pyramids and edges with five STm3Mg2 square pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1698441
• Report Number(s): mp-1232262
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-S-Tm
Tm2MgS4
crystal structure